scholarly journals Self-learning hybrid Monte Carlo: A first-principles approach

2020 ◽  
Vol 102 (4) ◽  
Author(s):  
Yuki Nagai ◽  
Masahiko Okumura ◽  
Keita Kobayashi ◽  
Motoyuki Shiga
Keyword(s):  
Monte Carlo ◽  
First Principles ◽  
Hybrid Monte Carlo ◽  
Self Learning

scholarly journals Self-learning hybrid Monte Carlo method for isothermal–isobaric ensemble: Application to liquid silica

2021 ◽  
Vol 155 (3) ◽  
pp. 034106
Author(s):  
Keita Kobayashi ◽  
Yuki Nagai ◽  
Mitsuhiro Itakura ◽  
Motoyuki Shiga
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Method ◽  
Hybrid Monte Carlo ◽  
Self Learning

scholarly journals Quantum phase transitions on the hexagonal lattice

2021 ◽  
pp. 2141003
Author(s):  
Dominik Smith ◽  
Pavel Buividovich ◽  
Michael Körner ◽  
Maksim Ulybyshev ◽  
Lorenz von Smekal
Keyword(s):  
Monte Carlo ◽  
Phase Transitions ◽  
Monte Carlo Simulations ◽  
First Principles ◽  
Present Status ◽  
Phase Structure ◽  
Quantum Phase Transitions ◽  
Hexagonal Lattice ◽  
Quantum Phase ◽  
Hybrid Monte Carlo

Hubbard-type models on the hexagonal lattice are of great interest, as they provide realistic descriptions of graphene and other related materials. Hybrid Monte Carlo simulations offer a first-principles approach to study their phase structure. Here, we review the present status of our work in this direction.

Combined DFT and kinetic Monte Carlo study of a bridging-spillover mechanism on fluorine-decorating graphene

2020 ◽  
Author(s):  
Jing-hua Guo ◽  
Jin-Xiang Liu ◽  
Hongbo Wang ◽  
Haiying Liu ◽  
Gang Chen
Keyword(s):  
Monte Carlo ◽  
First Principles ◽  
Kinetic Monte Carlo ◽  
Monte Carlo Study ◽  
First Principles Calculations ◽  
Graphene Surface

In this work, combining the first-principles calculations with kinetic Monte Carlo (KMC) simulations, we constructed an irregular carbon bridge on the graphene surface and explored the process of H migration...

scholarly journals The effect of ionic defect interactions on the hydration of yttrium-doped barium zirconate

2021 ◽  
Author(s):  
Sebastian Eisele ◽  
Fabian M. Draber ◽  
Steffen Grieshammer
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
First Principles ◽  
Barium Zirconate ◽  
First Principles Calculations ◽  
Defect Interactions ◽  
The Impact ◽  
Ionic Defect

First principles calculations and Monte Carlo simulations reveal the impact of defect interactions on the hydration of barium-zirconate.

scholarly journals The Ising model with Hybrid Monte Carlo

2021 ◽  
Vol 265 ◽  
pp. 107978
Author(s):  
Johann Ostmeyer ◽  
Evan Berkowitz ◽  
Thomas Luu ◽  
Marcus Petschlies ◽  
Ferenc Pittler
Keyword(s):  
Monte Carlo ◽  
Ising Model ◽  
Hybrid Monte Carlo

scholarly journals Testing a Fourier-accelerated hybrid Monte Carlo algorithm

2002 ◽  
Vol 528 (3-4) ◽  
pp. 301-305 ◽  
Author(s):  
Simon Catterall ◽  
Sergey Karamov
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Algorithm ◽  
Hybrid Monte Carlo

Electronic and magnetic properties of honeycomb transition metal monolayers: first-principles insights

2014 ◽  
Vol 16 (26) ◽  
pp. 13383-13389 ◽  
Author(s):  
Xinru Li ◽  
Ying Dai ◽  
Yandong Ma ◽  
Baibiao Huang
Keyword(s):  
Field Theory ◽  
Monte Carlo ◽  
Magnetic Properties ◽  
Transition Metal ◽  
First Principles ◽  
Mean Field Theory ◽  
Mean Field ◽  
Electronic And Magnetic Properties ◽  
Dirac Systems

The electronic and magnetic properties of d-electron-based Dirac systems are studied by combining first-principles with mean field theory and Monte Carlo approaches.

CO2 fixation into methanol at Cu/ZrO2 interface from first principles kinetic Monte Carlo

2009 ◽  
Vol 263 (1) ◽  
pp. 114-122 ◽  
Author(s):  
Qian-Lin Tang ◽  
Qi-Jun Hong ◽  
Zhi-Pan Liu
Keyword(s):  
Monte Carlo ◽  
First Principles ◽  
Co2 Fixation ◽  
Kinetic Monte Carlo
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